N-((1r,4r)-4-(4-(3-(dimethylamino)propoxy)phenyl)cyclohexyl)-3',6-dimethoxybiphenyl-3-carboxamide

ID: ALA4521265

PubChem CID: 155542462

Max Phase: Preclinical

Molecular Formula: C32H40N2O4

Molecular Weight: 516.68

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc(C(=O)N[C@H]3CC[C@H](c4ccc(OCCCN(C)C)cc4)CC3)ccc2OC)c1

Standard InChI:  InChI=1S/C32H40N2O4/c1-34(2)19-6-20-38-28-16-11-24(12-17-28)23-9-14-27(15-10-23)33-32(35)26-13-18-31(37-4)30(22-26)25-7-5-8-29(21-25)36-3/h5,7-8,11-13,16-18,21-23,27H,6,9-10,14-15,19-20H2,1-4H3,(H,33,35)/t23-,27-

Standard InChI Key:  XFFJMLBGIRMJGD-JIBACQESSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4521265

    ---

Associated Targets(Human)

SK-BR-3 (5175 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 516.68Molecular Weight (Monoisotopic): 516.2988AlogP: 6.16#Rotatable Bonds: 11
Polar Surface Area: 60.03Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.26CX LogP: 5.52CX LogD: 3.67
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.31Np Likeness Score: -0.82

References

1. Zhang Z, Banerjee M, Davis RE, Blagg BSJ..  (2019)  Mitochondrial-targeted Hsp90 C-terminal inhibitors manifest anti-proliferative activity.,  29  (22): [PMID:31591016] [10.1016/j.bmcl.2019.126676]

Source